PROBLEMS OF THE OPW METHOD .1. TRANSITION-METALS

被引:13
作者
FARBEROVICH, OV
KURGANSKII, SI
DOMASHEVSKAYA, EP
机构
来源
PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1979年 / 94卷 / 01期
关键词
D O I
10.1002/pssb.2220940105
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The main problems of the OPW method are discussed including (a) consideration of core states; (b) effect of overlap of wave functions of external core states upon the band structure; (c) calculation of d‐type states. The modified orthogonal plane wave method (MOPW method) of Deegan and Twose is applied in a general form to solve the problems of the usual OPW method. For the first time the influence on the spectrum of the main parameters of the MOPW method is studied systematically by calculating the electronic energy spectrum in the transition metals Nb and V. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA
引用
收藏
页码:51 / 62
页数:12
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